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qmcpack/tests/molecules/Li2_STO_ae/qmc-ref/Li2.STO.out

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Rank = 0 Free Memory = 127650 MB
Rank = 1 Free Memory = 127649 MB
Rank = 2 Free Memory = 127649 MB
Rank = 3 Free Memory = 127650 MB
Rank = 4 Free Memory = 127649 MB
Rank = 5 Free Memory = 127649 MB
Rank = 6 Free Memory = 127649 MB
Rank = 7 Free Memory = 127649 MB
Rank = 8 Free Memory = 127649 MB
Rank = 9 Free Memory = 127649 MB
Rank = 10 Free Memory = 127649 MB
Rank = 11 Free Memory = 127649 MB
Rank = 12 Free Memory = 127649 MB
Rank = 13 Free Memory = 127649 MB
Rank = 14 Free Memory = 127649 MB
Rank = 15 Free Memory = 127649 MB
Input file(s): Li2.STO.in.xml
=====================================================
QMCPACK 1.0.0
(c) Copyright 2003- QMCPACK developers
Subversion branch 6259
Last modified 2014-02-28 09:47:36 -0500 (Fri, 28 Feb 2014)
=====================================================
Global options
async_swap=0 : using blocking send/recv for walker swaps
MPI Nodes = 16
MPI Nodes per group = 16
MPI Group ID = 0
OMP_NUM_THREADS = 1
Input XML = Li2.STO.in.xml
Project = Li2.STO
date = 2017-09-29 16:34:41 EDT
host = jaguar
user = auser
DO NOT READ DENSITY
Offset for the random number seeds based on time 609
Random number offset = 609 seeds = 4507-4643
ParticleSetPool::put
Creating e particleset
XMLParticleParser::putSpecial
All the species have the same mass 1
Particles are grouped. Safe to use groups
e
ParticleSetPool::put
Creating ion0 particleset
XMLParticleParser::putSpecial
All the species have the same mass 1
Particles are grouped. Safe to use groups
ion0
Adding WavefunctionFactory for psi0
WaveFunctionFactory::build
JastrowBuilder::addTwoBody(xmlNodePtr)
PadeJastrowBuilder::put()
WaveFunctionFactory::addFermionTerm
SlaterDetBuilder::put(xmlNodePtr)
BasisSetFactory::createBasisSet
MolecularBasisBuilder::put(xmlNodePtr)
<input node="basisset"/>
Distance table for AA: source/target = e
PBC=open Orthorhombic=NA
using Cartesian coordinates with
... ParticleSet::addTable Create Table #0 e_e
Distance table for AB: source = ion0 target = e
PBC=open Orthorhombic=NA
using Cartesian coordinates
... ParticleSet::addTable Create Table #1 ion0_e
AtomicBasisBuilder::put(xmlNodePtr)
<input node="atomicBasisSet" type="STO" elementType="Li" normalized="no" expandYlm="no"/>
AtomicBasisBuilder::createAOSet(xmlNodePtr)
AO BasisSet for Li
Spherical Harmonics DO NOT contain (-1)^m factor
Angular momentum m is explicitly given.
R(n,l,m,s) 1 0 0 0
Slater Component (n,zeta,c)= 1 3.5791 13.5423
R(n,l,m,s) 1 0 0 0
Slater Component (n,zeta,c)= 1 2.33852 7.15225
R(n,l,m,s) 2 0 0 0
Slater Component (n,zeta,c)= 2 0.707563 0.486275
R(n,l,m,s) 2 1 0 0
Slater Component (n,zeta,c)= 2 0.532615 0.239058
Maximu Angular Momentum = 1
Number of Radial functors = 4
Basis size = 4
Built BasisSetBuilder "MO" of type mo
BasisSetFactory::createBasisSet
Reuse BasisSetBuilder "MO" type MO
Building SPOset with basis set.
MolecularBasisBuilder::createSPO(xmlNodePtr)
Creating LCOrbitalSet with the input coefficients
BasisSetFactory::createBasisSet
Reuse BasisSetBuilder "MO" type MO
Building SPOset with basis set.
MolecularBasisBuilder::createSPO(xmlNodePtr)
Creating LCOrbitalSet with the input coefficients
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
SlaterDetBuilder::putDeterminant(xmlNodePtr,int)
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
FermionWF=SlaterDet
HamiltonianPool::put
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
... ParticleSet::addTable Reuse Table #0 e_e
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
... ParticleSet::addTable Reuse Table #1 ion0_e
QMCHamiltonian::addOperator Coulomb to H, physical Hamiltonian
Distance table for AA: source/target = ion0
PBC=open Orthorhombic=NA
using Cartesian coordinates with
... ParticleSet::addTable Create Table #0 ion0_ion0
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
Hamiltonian disables VirtualMoves
ParticleSetPool::randomize
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 3 6
6
u -2.8787300000e-01 2.2557100000e-02 -2.7091200000e+00
u -1.8895800000e-01 -1.0283400000e-01 2.6877500000e+00
u -3.2818600000e+00 1.0396800000e+00 -1.3195800000e-02
d -1.0838900000e+00 1.9679000000e+00 -1.2891400000e-02
d 2.8014300000e-01 4.2159600000e-01 2.8435300000e+00
d 2.3631700000e-01 5.0948300000e-01 -2.4438400000e+00
ParticleSet ion0 : 0 2
2
Li 0.0000000000e+00 0.0000000000e+00 -2.5255000000e+00
Li 0.0000000000e+00 0.0000000000e+00 2.5255000000e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAA source/target e
Coulomb CoulombAB source=ion0
IonIon CoulombAA source/target ion0
=========================================================
Start VMCSingleOMP
File Root Li2.STO.s000 append = no
=========================================================
Adding 1 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 2.0000000000e-01
blocks = 800
steps = 90000
substeps = 1
current = 0
target samples = 1.6000000000e+03
walkers/mpi = 1
stepsbetweensamples = 720000
<parameter name="blocks" condition="int">800</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+02</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">720000</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">720000</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">1.6000000000e+03</parameter>
<parameter name="samplesperthread" condition="real">1.0000000000e+02</parameter>
<parameter name="steps" condition="int">90000</parameter>
<parameter name="stepsbetweensamples" condition="int">720000</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">1</parameter>
<parameter name="substeps" condition="int">1</parameter>
<parameter name="tau" condition="au">2.0000000000e-01</parameter>
<parameter name="time_step" condition="au">2.0000000000e-01</parameter>
<parameter name="timestep" condition="au">2.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">1</parameter>
<parameter name="warmup_steps" condition="int">2000</parameter>
<parameter name="warmupsteps" condition="int">2000</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 720000 steps.
</vmc>
TraceManager::put() 1
traces requested : 0
method allows traces : 1
traces available : 0
Adding a default LocalEnergyEstimator for the MainEstimator
Initial partition of walkers 0 1
PbyP moves with drift, using VMCUpdatePbyPWithDriftFast
Total Sample Size =1600
Walker distribution on root = 0 1
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.2
reference energy = -14.9568
reference variance = 0.442174
====================================================
QMC Execution time = 1.5006359778e+03 secs
Creating DMCMP for the qmc driver
=========================================================
Start DMCOMP
File Root Li2.STO.s001 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
TraceManager::put() 1
traces requested : 0
method allows traces : 1
traces available : 0
DMCOMP::resetUpdateEngines
Cannot make clones again. Use existing 1 clones
Total number of walkers: 1.6000000000e+03
Total weight: 1.6000000000e+03
Creating WalkerController: target number of walkers = 1600
Using WalkerControlMPI for dynamic population control.
START ALL OVER
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 201
Min Walkers per node 21
QMC counter = 1
time step = 4.0000000000e-02
effective time step = 4.0000000000e-02
trial energy = -1.4956764435e+01
reference energy = -1.4956764435e+01
Feedback = 1.0000000000e+00
reference variance = 4.4217362765e-01
target walkers = 1600
branch cutoff = 5.0000000000e+01 7.5000000000e+01
Max and mimum walkers per node= 201 21
QMC Status (BranchMode) = 0000001101
Initial partition of walkers on a node: 0 100
Updates by particle-by-particle moves using fast gradient version
DMC moves are rejected when a node crossing is detected
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -14.9516
Energy Variance = 0.417516
Fluctuating population
Persisent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 40
Number of blocks = 20
DMC Engine Initialization = 8.8386684656e-03 secs
Warmup is completed after 20
TauEff = 3.5467939357e-02
TauEff/Tau = 8.8669848393e-01
Etrial = -1.5030828250e+01
Running average of energy = -1.4959900261e+01
Variance = 1.7384382657e-01
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 1
time step = 0.04
effective time step = 0.035491
trial energy = -14.979
reference energy = -14.9859
reference variance = 0.173844
target walkers = 1600
branch cutoff = 10 15
Max and mimum walkers per node= 201 21
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 1.8911529509e+00 secs
Reusing DMCOMP
BRANCH resetRun
SimpleFixedNodeBranch::resetRun detected changes in <parameter>'s
BranchMode : 0000001111 0000001111
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 201
Min Walkers per node 21
iParam (old): 0 1 1 1600 201 21 1 0
iParam (new): 1200 1 1 1600 201 21 1 0
vParam (old): 4.0000000000e-02 3.5490968784e-02 -1.4978954514e+01 -1.4985853256e+01 -1.4985706709e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 1.7384382657e-01 -1.1703951246e+04 7.8100000000e+02 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
vParam (new): 1.0000000000e-02 3.5490968784e-02 -1.4978954514e+01 -1.4985853256e+01 -1.4985706709e+01 1.5000000000e+01 1.0000000000e+01 2.0000000000e-01 1.7384382657e-01 -1.1703951246e+04 7.8100000000e+02 1.0000000000e+00 1.0000000000e+01 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00 1.0000000000e+00
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -14.9871
Energy Variance = 0.386758
=========================================================
Start DMCOMP
File Root Li2.STO.s002 append = no
=========================================================
Using existing walkers
Resetting Properties of the walkers 1 x 13
TraceManager::put() 1
traces requested : 0
method allows traces : 1
traces available : 0
DMCOMP::resetUpdateEngines
Cannot make clones again. Use existing 1 clones
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -14.9688
Energy Variance = 0.383205
Fluctuating population
Persisent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 1500
Number of blocks = 800
DMC Engine Initialization = 7.6014548540e-05 secs
Warmup is completed after 1200
TauEff = 9.7884719441e-03
TauEff/Tau = 9.7884719441e-01
Etrial = -1.5000110025e+01
Running average of energy = -1.4985628261e+01
Variance = 1.5193710866e-01
branch cutoff = 1.0000000000e+01 1.5000000000e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 2
time step = 0.01
effective time step = 0.00978896
trial energy = -14.9756
reference energy = -14.9895
reference variance = 0.151937
target walkers = 1600
branch cutoff = 10 15
Max and mimum walkers per node= 201 21
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 2.7611851377e+03 secs
Total Execution time = 4.2638533889e+03 secs
=========================================================
A new xml input file : Li2.STO.s002.cont.xml
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